(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid

C9H8ClFN2O3 — CID 89405900

IUPAC(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid
SMILESO=CCCN(C(=O)O)c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN2O3/c10-8-7(11)6(2-3-12-8)13(9(15)16)4-1-5-14/h2-3,5H,1,4H2,(H,15,16)
InChIKeyKSKWSUFZELLMEH-UHFFFAOYSA-N
MW246.62 g/mol
LogP1.95
Rot. Bonds4

About (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid

(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid (PubChem CID 89405900) has the molecular formula C9H8ClFN2O3 and a molecular weight of 246.62 g/mol. Its IUPAC name is (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid.

Molecular Properties

Compound Name(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid
PubChem CID89405900
Molecular FormulaC9H8ClFN2O3
Molecular Weight246.62 g/mol
Exact Mass246.02
IUPAC Name(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid
SMILESO=CCCN(C(=O)O)c1ccnc(Cl)c1F
InChIInChI=1S/C9H8ClFN2O3/c10-8-7(11)6(2-3-12-8)13(9(15)16)4-1-5-14/h2-3,5H,1,4H2,(H,15,16)
InChIKeyKSKWSUFZELLMEH-UHFFFAOYSA-N
XLogP1.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid?
The IUPAC name of (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid (CID 89405900) is (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid.
What is the SMILES notation for (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid?
The canonical SMILES for (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid is O=CCCN(C(=O)O)c1ccnc(Cl)c1F.
What is the InChIKey of (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid?
The InChIKey is KSKWSUFZELLMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O3/c10-8-7(11)6(2-3-12-8)13(9(15)16)4-1-5-14/h2-3,5H,1,4H2,(H,15,16).
What are the key properties of (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid?
(2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid has a molecular weight of 246.62 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-4-pyridinyl)-(3-oxopropyl)carbamic acid is sourced from PubChem (CID 89405900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).